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157302-67-5 | 2H-Isoindole-1-carbonitrile, 2-(4-isothiocyanatophenyl)-
CAS No: 157302-67-5 Catalog No: AG001PCS MDL No:
Product Description
Catalog Number:
AG001PCS
Chemical Name:
2H-Isoindole-1-carbonitrile, 2-(4-isothiocyanatophenyl)-
CAS Number:
157302-67-5
Molecular Formula:
C16H9N3S
Molecular Weight:
275.3278
IUPAC Name:
2-(4-isothiocyanatophenyl)isoindole-1-carbonitrile
InChI:
InChI=1S/C16H9N3S/c17-9-16-15-4-2-1-3-12(15)10-19(16)14-7-5-13(6-8-14)18-11-20/h1-8,10H
InChI Key:
AOQBFUJPFAJULO-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)n1cc2c(c1C#N)cccc2
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.052g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.329g/mol
Monoisotopic Mass:
275.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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